CCL:G: Facing difficulty in running g03 peogramm

James what you are asking is impossible to answer as it depends on a number of parameters like the type of computer you use, the size of your system and the level of accuracy (theory and/or basis set) you want your results to have.


Traditionally for the same system and basis set HF is faster than DFT and DFT is faster than CCSD (the later one coincidentally is an expensive method)


I am sorry I cannot provide a more comprehensive answer but in reality you are constrained by the parameters I have outlined above.


Regardless I hope this helps



Thomas Gkourmpis
Researcher - Innovation & Technology

Borealis AB | SE-444 86 Stenungsund | Sweden
Tel. +46 303 205 576 | Mobile +46 766 378 106 | Fax +46 303 866 49
| 556078-6633 | Swedish Companies Registration Office

Borealis - Shaping the Future with Plastics




From: [] On Behalf Of J D Whitfield jdwhitfield *
Sent: Monday, January 28, 2013 8:30 PM
To: Gkourmpis, Thomas
Subject: CCL:G: Facing difficulty in running g03 peogramm


What method are you using (e.g. HF, DFT, CCSD, etc)?  This can make a big difference in the run-time. Also what qualifies as a "very long time"? 




Dr. J. D. Whitfield

VCQ Postdoctoral Fellow

Vienna Center for Quantum Science and Technology





On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^"> <owner-chemistry()> wrote:

Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^]
I am calculating dipole moment in ground state for coumarine molecules using
g03 program. It is taking very long time to calculate, so plz suggest me how to
run faster the g03 program.

Thanking you
Manjunath Wari
Dept of Physics
Karnatk University

e-mail: sm5wari_._" target="_blank">

-= This is automatically added to each message by the mailing script =-<br

E-mail to subscribers: CHEMISTRY() or use:" target="_blank">

E-mail to administrators: CHEMISTRY-REQUEST() or use


Before posting, check wait time at:


Search Messages:



This Email and any files transmitted with it are confidential and intended solely for the use of the individual or the entity to whom it is addressed. If you have received this Email by error, please notify the sender and delete the material from any storage device. Borealis extends no warranties and makes no representations as to the accuracy or completeness of the information provided. It is the customer's responsibility to inspect and test our products and technical advice in order to satisfy itself as to the suitability of the products and technical advice for the customer's particular purpose.